CID 56926019

Chembl1934250

Structural Information

Molecular Formula
C22H34O3
SMILES
CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4)O)C)C
InChI
InChI=1S/C22H34O3/c1-14-11-22-9-6-18-20(3,13-25-15(2)23)7-5-8-21(18,4)19(22)17(24)10-16(14)12-22/h16-19,24H,1,5-13H2,2-4H3/t16-,17-,18-,19+,20-,21-,22-/m1/s1
InChIKey
LARZLRAZXKIWJI-CHRBLHIJSA-N
Compound name
[(1S,4S,5S,9R,10R,11R,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

346.2508 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 187.5
[M+Na]+ 369.24002 191.7
[M-H]- 345.24352 189.2
[M+NH4]+ 364.28462 210.7
[M+K]+ 385.21396 186.0
[M+H-H2O]+ 329.24806 181.7
[M+HCOO]- 391.24900 193.8
[M+CH3COO]- 405.26465 213.3
[M+Na-2H]- 367.22547 186.7
[M]+ 346.25025 181.9
[M]- 346.25135 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.